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Title: Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol{sup 3} calculation

Abstract

Thermodynamical stabilities of four conventional second phases as well as magnesium matrix in bioabsorbable magnesium alloys were investigated theoretically via computer calculation method. Model of individual phase and systems including phase and four water molecular (phase-4H{sub 2}O) were established to simulate the in vitro and in vivo environment. Local orbital density functional theory approach was applied to calculate the total energy for the individual phase and phase-4H{sub 2}O system. The results demonstrated that all the second phases possessed higher phase stability compared with magnesium matrix, but the phase stability was quite different for different types of second phases or second phase-4H{sub 2}O systems. Furthermore, a schematic process of inflammation reaction caused by magnesium alloy implants was proposed for the further evaluation on biocompatibility of different second phases.

Authors:
 [1];  [1]; ; ;  [1]
  1. Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)
Publication Date:
OSTI Identifier:
22269600
Resource Type:
Journal Article
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 5; Other Information: (c) 2013 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2166-532X
Country of Publication:
United States
Language:
English
Subject:
60 APPLIED LIFE SCIENCES; 36 MATERIALS SCIENCE; COMPUTER CALCULATIONS; DENSITY FUNCTIONAL METHOD; IN VITRO; IN VIVO; MAGNESIUM; MAGNESIUM ALLOYS; PHASE STABILITY

Citation Formats

Yang, Huazhe, Department of Biophysics, China Medical University, Shenyang 110001, Liu, Chen, Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Wan, Peng, Tan, Lili, and Yang, Ke. Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol{sup 3} calculation. United States: N. p., 2013. Web. doi:10.1063/1.4828935.
Yang, Huazhe, Department of Biophysics, China Medical University, Shenyang 110001, Liu, Chen, Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Wan, Peng, Tan, Lili, & Yang, Ke. Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol{sup 3} calculation. United States. https://doi.org/10.1063/1.4828935
Yang, Huazhe, Department of Biophysics, China Medical University, Shenyang 110001, Liu, Chen, Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Wan, Peng, Tan, Lili, and Yang, Ke. 2013. "Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol{sup 3} calculation". United States. https://doi.org/10.1063/1.4828935.
@article{osti_22269600,
title = {Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol{sup 3} calculation},
author = {Yang, Huazhe and Department of Biophysics, China Medical University, Shenyang 110001 and Liu, Chen and Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094 and Wan, Peng and Tan, Lili and Yang, Ke},
abstractNote = {Thermodynamical stabilities of four conventional second phases as well as magnesium matrix in bioabsorbable magnesium alloys were investigated theoretically via computer calculation method. Model of individual phase and systems including phase and four water molecular (phase-4H{sub 2}O) were established to simulate the in vitro and in vivo environment. Local orbital density functional theory approach was applied to calculate the total energy for the individual phase and phase-4H{sub 2}O system. The results demonstrated that all the second phases possessed higher phase stability compared with magnesium matrix, but the phase stability was quite different for different types of second phases or second phase-4H{sub 2}O systems. Furthermore, a schematic process of inflammation reaction caused by magnesium alloy implants was proposed for the further evaluation on biocompatibility of different second phases.},
doi = {10.1063/1.4828935},
url = {https://www.osti.gov/biblio/22269600}, journal = {APL Materials},
issn = {2166-532X},
number = 5,
volume = 1,
place = {United States},
year = {Fri Nov 01 00:00:00 EDT 2013},
month = {Fri Nov 01 00:00:00 EDT 2013}
}